Crystallography Open Database

Information card for entry 4512906

Preview

Coordinates	4512906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H22 Fe N12 S2
Calculated formula	C38 H22 Fe N12 S2
SMILES	[n]12cccc3c2c2c(ccc[n]2[Fe]21(N=C=S)(N=C=S)[n]1cccc4c1c1c(ccc[n]21)c1nc([nH]c41)c1cccnc1)c1[nH]c(nc31)c1cccnc1
Title of publication	Structural Distortion Controlled Spin-Crossover Behavior
Authors of publication	Yang, Qian; Cheng, Xin; Gao, Chen; Wang, BingWu; Wang, ZheMing; Gao, Song
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	6
Pages of publication	2565
a	12.812 ± 0.0013 Å
b	9.9314 ± 0.0013 Å
c	27.185 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3459 ± 0.7 Å³
Cell temperature	420 ± 1 K
Ambient diffraction temperature	420 ± 1 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4512906.cif
138048	2015-06-05	cif/ Updating files of 4512905, 4512906, 4512907 Original log message: Adding full bibliography for 4512905--4512907.cif.	4512906.cif
136225	2015-05-13	cif/ Adding structures of 4512905, 4512906, 4512907 via cif-deposit CGI script.	4512906.cif